Thomas Plé
- Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects
2022/07/28 by Théo Jaffrelot Inizan, Thomas Plé, Inizan, Théo Jaffrelot +13 · 2 citations
Biochemistry, Genetics and Molecular Biology · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Genetics, Bioinformatics, and Biomedical Research #Machine Learning in Bioinformatics #Protein Structure and Dynamics
- Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
2025/04/10 by Anouar Benali, Thomas Plé, Benali, Anouar +39 · 1 voice · 3 citations
#physics.chem-ph
- Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach
2024/06/14 by Gong Chen, Théo Jaffrelot Inizan, Thomas Plé +3 · 1 voice · 1 citation
Materials Science · Computer Science · #Machine Learning in Materials Science #Advanced Graph Neural Networks #Graph Theory and Algorithms
- Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation
2025/10/08 by Côme Cattin, Thomas Plé, Cattin, Côme +10 · 2 voices · 2 citations
Materials Science · Biochemistry, Genetics and Molecular Biology · Chemistry · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences
- A Foundation Model for Accurate Atomistic Simulations in Drug Design
2025/12/17 by Thomas Plé, Olivier Adjoua, Anouar Benali +4 · 1 voice · 2 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Protein Structure and Dynamics
- Velocity Jumps for Molecular Dynamics
2024/12/19 by Nicolaï Gouraud, Louis Lagardère, Olivier Adjoua +4 · 1 voice · 2 citations
Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #Hemoglobin structure and function #Protein Structure and Dynamics #Quantum chaos and dynamical systems